(2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

C19H26Cl2F3N3O4S — CID 170770624

IUPAC(2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(C1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C19H26Cl2F3N3O4S/c20-13-1-2-16(14(21)11-13)27-7-3-12(4-8-27)18(30,19(22,23)24)6-10-32(26,31)9-5-15(25)17(28)29/h1-2,11-12,15,26,30H,3-10,25H2,(H,28,29)/t15-,18?,32?/m0/s1
InChIKeyPTULLMOIPZYKDJ-KYICTOFGSA-N
MW520.40 g/mol
LogP3.74
Rot. Bonds9

About (2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 170770624) has the molecular formula C19H26Cl2F3N3O4S and a molecular weight of 520.40 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID170770624
Molecular FormulaC19H26Cl2F3N3O4S
Molecular Weight520.40 g/mol
Exact Mass519.10
IUPAC Name(2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(C1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C19H26Cl2F3N3O4S/c20-13-1-2-16(14(21)11-13)27-7-3-12(4-8-27)18(30,19(22,23)24)6-10-32(26,31)9-5-15(25)17(28)29/h1-2,11-12,15,26,30H,3-10,25H2,(H,28,29)/t15-,18?,32?/m0/s1
InChIKeyPTULLMOIPZYKDJ-KYICTOFGSA-N
XLogP3.74
TPSA127.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.40
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 170770624) is (2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(C1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is PTULLMOIPZYKDJ-KYICTOFGSA-N. The full InChI is InChI=1S/C19H26Cl2F3N3O4S/c20-13-1-2-16(14(21)11-13)27-7-3-12(4-8-27)18(30,19(22,23)24)6-10-32(26,31)9-5-15(25)17(28)29/h1-2,11-12,15,26,30H,3-10,25H2,(H,28,29)/t15-,18?,32?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 520.40 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).